MMsINC Database Search


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MMsINC code: MMs01636658

Type: Neutral
Formula: C₁₈H₁₈BrFN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NCCC(=O)N(Cc1ccc(F)cc1)C

InChI:

InChI=1/C18H18BrFN2O2/c1-22(12-13-2-8-16(20)9-3-13)17(23)10-11-21-18(24)14-4-6-15(19)7-5-14/h2-9H,10-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3962 kcal/mol

Physical Properties
Molecular Weight: 393.256 g/mol	logS: -4.63278	SlogP: 3.6331	Reactive groups: 0

Topological Properties
Globularity: 0.0596191	Sterimol/B1: 2.26977	Sterimol/B2: 3.5959	Sterimol/B3: 4.21805
Sterimol/B4: 7.08252	Sterimol/L: 19.1448

Surface and Volume Properties
Accessible surface: 624.728	Positive charged surface: 326.991	Negative charged surface: 297.737	Volume: 334.625
Hydrophobic surface: 551.562	Hydrophilic surface: 73.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.